<div dir="ltr">Dear Stephen Zhang,<div><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)">>I don't think sulfur should have any d electrons</pre><div>yes, you are right. I also don't know the meaning of 3d-2 in S.</div><div>I took these pseudopotentials from the QE website.<br></div><div>Here is the occupations of both as mention in pseudopotentials </div><div>S: Valence configuration:<br>nl pn l occ <br>3S 1 0 2.00 <br>3P 2 1 4.00 </div><div>Fe:</div><div>nl pn l occ <br>4S 1 0 1.00 <br>4S 1 0 0.00 <br>4P 2 1 0.00 <br>4P 2 1 0.00 <br>3D 3 2 7.00 <br>3D 3 2 0.00 </div><div><br></div><div>Thanks and regards,</div><div>Poonam Sharma.<br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-------------------------------------------------------------------------------------------------<br></div><div dir="ltr">Poonam Sharma<div>Research Scholar </div><div>Department of Physics</div><div>Indian Institute of <span>Technology Bombay</span></div><div><div>Mumbai - 400076<br></div>India.<br></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Sep 5, 2020 at 12:27 PM Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com">poonamkaushik40@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Stephen Zhang,<div>Thank you so much for your response.</div><div>If this is the case, then will it create a problem in the rest part of the calculations?</div><div>Should I need to change my pseudopotentials?</div><div>Here is the configuration of pseudopotentials</div><div> Fe: LDA 3d7 4s1</div><div>S: [Ne] 3s2 3p4 3d-2</div><div><br></div><div>Thanks and regards,<br></div><div>Poonam Sharma<br clear="all"><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-------------------------------------------------------------------------------------------------<br></div><div dir="ltr">Poonam Sharma<div>Research Scholar </div><div>Department of Physics</div><div>Indian Institute of <span>Technology Bombay</span></div><div><div>Mumbai - 400076<br></div>India.<br></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Sep 5, 2020 at 10:56 AM Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank">poonamkaushik40@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Experts,<div>I have one general question. During spin polarised calculations I am getting zero local magnetic moments for all the atoms in LDA approximations, this is something that I am not expecting. I am defining some initial magnetizations also in the input file.</div><div><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div>Is this depends on the choice of pseudopotentials or something else.</div><div><br></div><div>Thanks and regards,</div><div>Poonam Sharma</div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-------------------------------------------------------------------------------------------------<br></div><div dir="ltr">Poonam Sharma<div>Research Scholar </div><div>Department of Physics</div><div>Indian Institute of <span>Technology Bombay</span></div><div><div>Mumbai - 400076<br></div>India.<br></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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